OEAM1Results

class OEAM1Results

This class represents OEAM1 calculation results.

The OEAM1Results class defines the following public methods:

• GetAtomicBondOrder

• GetBondOrder

• GetBondOrders

• GetCharges

• GetEnergy

• GetNumSCFCycles

• IsConverged

Constructors

OEAM1Results()
OEAM1Results(const OEAM1Results&)

Default and copy constructors.

operator=

OEAM1Results &operator=(const OEAM1Results &)

GetAtomicBondOrder

double GetAtomicBondOrder(const unsigned int index) const

Returns the atomic bond order of the atom with specified index.

GetBondOrder

double GetBondOrder(const unsigned int index1, const unsigned int index2) const

Returns the bond order between the two atoms with specified indices.

See also

• Wiberg bond orders chapter

GetBondOrders

const std::vector<double>& GetBondOrders() const

Returns the bond orders on all bondss. Bond orders are stored in the vector according to the bond indices.

See also

• Wiberg bond orders chapter

GetCharges

const std::vector<double>& GetCharges() const

Returns the AM1 charges on all atoms. Charges are stored in the vector according to the atom indices.

GetEnergy

double GetEnergy() const

Returns the AM1 calculated energy of the molecule.

GetNumSCFCycles

unsigned int GetNumSCFCycles() const

Returns the number of self-consistent field cycles used during calculation.

IsConverged

bool IsConverged() const

Returns if the OEAM1 self-consistent field calculation converged.